Experiment: 2ZWT

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2CPP	PDB ENTRY 2CPP

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.4	298	11-14% PEG 4000, 50mM Tris-HCl, 250mM KCl, 1mM d-camphor, 10mM dithioerythritol(DTE), pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.7	54.42

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315		2007-09-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL41XU	0.8	SPring-8	BL41XU

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.35	23.06	99.5	0.064	41.4	6.9		113101			18.235

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.35	1.4	100		0.4	4.8	7.2	11165

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2CPP	1.35	23.06	107332	5660	99.53	0.16435	0.16299	0.18981	RANDOM	17.588

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.869
r_dihedral_angle_4_deg	13.573
r_dihedral_angle_3_deg	12.818
r_sphericity_bonded	6.273
r_dihedral_angle_1_deg	5.608
r_scangle_it	2.409
r_scbond_it	1.616
r_angle_refined_deg	1.504
r_angle_other_deg	1.325
r_mcangle_it	1.065

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.869
r_dihedral_angle_4_deg	13.573
r_dihedral_angle_3_deg	12.818
r_sphericity_bonded	6.273
r_dihedral_angle_1_deg	5.608
r_scangle_it	2.409
r_scbond_it	1.616
r_angle_refined_deg	1.504
r_angle_other_deg	1.325
r_mcangle_it	1.065
r_mcbond_it	0.6
r_rigid_bond_restr	0.517
r_symmetry_vdw_other	0.323
r_nbtor_refined	0.241
r_symmetry_vdw_refined	0.235
r_nbd_refined	0.222
r_nbd_other	0.215
r_nbtor_other	0.171
r_metal_ion_refined	0.167
r_mcbond_other	0.161
r_xyhbond_nbd_refined	0.134
r_symmetry_hbond_refined	0.109
r_chiral_restr	0.085
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
r_bond_other_d	0.003
r_gen_planes_other	0.002
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_sphericity_free